4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide

C38H38F4N10O2 — CID 66714757

IUPAC4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1nc(C(F)(F)F)nc2c(C(N)=O)cccc12)c1cccc(F)c1.CNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1ccccc1
InChIInChI=1S/C19H17F4N5O.C19H21N5O/c1-25-9-14(10-4-2-5-11(20)8-10)26-17-13-7-3-6-12(16(24)29)15(13)27-18(28-17)19(21,22)23;1-12-22-17-14(18(20)25)9-6-10-15(17)19(23-12)24-16(11-21-2)13-7-4-3-5-8-13/h2-8,14,25H,9H2,1H3,(H2,24,29)(H,26,27,28);3-10,16,21H,11H2,1-2H3,(H2,20,25)(H,22,23,24)/t14-;16-/m11/s1
InChIKeyHGNXANAJKASZHD-RYMUEACVSA-N
MW742.78 g/mol
LogP5.67
Rot. Bonds12

About 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide

4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide (PubChem CID 66714757) has the molecular formula C38H38F4N10O2 and a molecular weight of 742.78 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide
PubChem CID66714757
Molecular FormulaC38H38F4N10O2
Molecular Weight742.78 g/mol
Exact Mass742.31
IUPAC Name4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1nc(C(F)(F)F)nc2c(C(N)=O)cccc12)c1cccc(F)c1.CNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1ccccc1
InChIInChI=1S/C19H17F4N5O.C19H21N5O/c1-25-9-14(10-4-2-5-11(20)8-10)26-17-13-7-3-6-12(16(24)29)15(13)27-18(28-17)19(21,22)23;1-12-22-17-14(18(20)25)9-6-10-15(17)19(23-12)24-16(11-21-2)13-7-4-3-5-8-13/h2-8,14,25H,9H2,1H3,(H2,24,29)(H,26,27,28);3-10,16,21H,11H2,1-2H3,(H2,20,25)(H,22,23,24)/t14-;16-/m11/s1
InChIKeyHGNXANAJKASZHD-RYMUEACVSA-N
XLogP5.67
TPSA185.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 55.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide (CID 66714757) is 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide is CNC[C@@H](Nc1nc(C(F)(F)F)nc2c(C(N)=O)cccc12)c1cccc(F)c1.CNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide?
The InChIKey is HGNXANAJKASZHD-RYMUEACVSA-N. The full InChI is InChI=1S/C19H17F4N5O.C19H21N5O/c1-25-9-14(10-4-2-5-11(20)8-10)26-17-13-7-3-6-12(16(24)29)15(13)27-18(28-17)19(21,22)23;1-12-22-17-14(18(20)25)9-6-10-15(17)19(23-12)24-16(11-21-2)13-7-4-3-5-8-13/h2-8,14,25H,9H2,1H3,(H2,24,29)(H,26,27,28);3-10,16,21H,11H2,1-2H3,(H2,20,25)(H,22,23,24)/t14-;16-/m11/s1.
What are the key properties of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide?
4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide has a molecular weight of 742.78 g/mol, XLogP of 5.67, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-(trifluoromethyl)quinazoline-8-carboxamide;2-methyl-4-[[(1S)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66714757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).